Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
HCOOH | Formic acid | 106.3 | 106.9 | -0.6 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.8 | -2.8 |
C3H6O | 2-Propen-1-ol | 107.3 | 107.5 | -0.2 |
C2H2O4 | Oxalic Acid | 104.4 | 107.1 | -2.7 |
CCSD=FULL/TZVP for aHOC
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-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3COOH | trifluoroacetic acid | -2.8 |
Most positive difference | C3H6O | 2-Propen-1-ol | -0.2 |